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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.4194688     -5142.8007952     0.3813264     0.0000000 5142.8007952
cm-1   179.3     159.7     19.6      
eV -139932.350 0.022 -139932.328 -139942.727 0.020 -139942.707 10.376 0.002 10.379 0.000 139942.727
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).